DFT Study of CH₄ Adsorption on the (5,0), (4,4), (5,5) and (6,6) Single-Walled Carbon Nanotubes. Calculated Binding Energies, NMR and NQR Parameters

B.B. Shirvani^a, M.B. Shirvani^b, J. Beheshtian^a and N.L. Hadipour^a,*

^aDepartment of Chemistry, Tarbiat Modares University, P.O. Box: 14115-175, Tehran, Iran
^bDepartment of Mathematics, Payame Noor University, Borujen, Iran

Behavior of a single CH₄ molecule adsorbed on external surface of H-capped (4,4) (5,5), (6,6) and (5,0) single-walled carbon nanotubes (SWCNTs) is studied via B97D hybrid density functional and 6-31G* basis set. Binding energies clearly exhibit adsorption dependence on tube diameter. ¹³C and ¹H chemical shielding tensors are calculated at the B971 level using GIAO method. The ¹H and ¹³C(CH₄) NMR results reveal that chemical shielding due to CH₄ molecule adsorption are also dependent upon the nanotube electronic structure, and radius. ²H nuclear quadrupole coupling constants, C_Q, and asymmetry parameter, ·, reveal the remarkable effect of CH₄ adsorption on electronic structure of the SWCNTs.

Keywords: Single-walled carbon nanotube, Binding energy, Chemical shielding, NMR

DFT Study of CH4 Adsorption on the (5,0), (4,4), (5,5) and (6,6) Single-Walled Carbon Nanotubes. Calculated Binding Energies, NMR and NQR Parameters

B.B. Shirvania, M.B. Shirvanib, J. Beheshtiana and N.L. Hadipoura,*

aDepartment of Chemistry, Tarbiat Modares University, P.O. Box: 14115-175, Tehran, Iran bDepartment of Mathematics, Payame Noor University, Borujen, Iran

DFT Study of CH₄ Adsorption on the (5,0), (4,4), (5,5) and (6,6) Single-Walled Carbon Nanotubes. Calculated Binding Energies, NMR and NQR Parameters

B.B. Shirvani^a, M.B. Shirvani^b, J. Beheshtian^a and N.L. Hadipour^a,*

^aDepartment of Chemistry, Tarbiat Modares University, P.O. Box: 14115-175, Tehran, Iran
^bDepartment of Mathematics, Payame Noor University, Borujen, Iran